MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02854600

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

Oc1ccc(N2N(C(=O)C(C(C)C)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C18H18N2O3/c1-12(2)16-17(22)19(13-6-4-3-5-7-13)20(18(16)23)14-8-10-15(21)11-9-14/h3-12,16,21H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4893 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.38436	SlogP: 2.9592	Reactive groups: 0

Topological Properties
Globularity: 0.102503	Sterimol/B1: 3.03029	Sterimol/B2: 3.49363	Sterimol/B3: 3.63103
Sterimol/B4: 7.78886	Sterimol/L: 13.2555

Surface and Volume Properties
Accessible surface: 532.164	Positive charged surface: 319.97	Negative charged surface: 212.195	Volume: 296.875
Hydrophobic surface: 391.296	Hydrophilic surface: 140.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.